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Nb2Cr3HgN6

Alexandria ALEX

Alex-ID: agm034796094 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Cr3HgN6
Alex-ID
agm034796094
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.06
ų
Cell a
9.8162
Å
Cell b
9.8162
Å
Cell c
5.7110
Å
α angle
100.10
°
β angle
100.10
°
γ angle
17.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cr3HgN6
Nb
2.00 · 16.7%
Cr
3.00 · 25.0%
Hg
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2478
eV/atom
Formation energy
-0.5786
eV/atom
Corrected total energy
-104.0292
eV
Raw total energy
-104.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
3.3302
Total magnetisation
8.1596
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

Nb5N6 CrN Hg HgN2

Computed at

2024-08-08 03:58:39.209313

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034796094).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034796094
data_agm034796094
_cell_length_a     9.81624
_cell_length_b     9.81624
_cell_length_c     5.71097
_cell_angle_alpha  100.10496
_cell_angle_beta   100.10496
_cell_angle_gamma  17.41193
_cell_volume       162.05700
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.16775 0.16775 0.57313 1.00000
  Nb2 Nb 0.83225 0.83225 0.42687 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.19864 0.19864 0.10698 1.00000
  Cr3 Cr 0.80136 0.80136 0.89302 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  N1 N 0.69896 0.69896 0.85160 1.00000
  N2 N 0.31259 0.31259 0.67628 1.00000
  N3 N 0.30104 0.30104 0.14840 1.00000
  N4 N 0.92973 0.92973 0.45932 1.00000
  N5 N 0.07027 0.07027 0.54068 1.00000
  N6 N 0.68741 0.68741 0.32372 1.00000
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